Melilotoside
PubChem CID: 5280759
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| Compound Synonyms | Melilotoside, trans-Melilotoside, 618-67-7, (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid, CHEBI:17531, M87W7715UB, MELILOTOSIDE [MI], beta-D-Glucosyl-2-coumarate, DTXSID101024266, trans-beta-D-glucosyl-2-hydroxycinnamic acid, TRANS-O-HYDROXYCINNAMIC ACID GLUCOSIDE, trans-beta-D-Glucosyl-2-hydroxycinnamate, (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid, (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid, 2-Propenoic acid, 3-(2-(beta-D-glucopyranosyloxy)phenyl)-, (E)-, 2-PROPENOIC ACID, 3-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)-, 2-PROPENOIC ACID, 3-(2-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (E)-, UNII-M87W7715UB, (E)-3-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoic acid, CHEMBL374212, MEGxp0_001978, SCHEMBL3678323, ACon1_000252, DTXCID701508519, HY-N11173A, BDBM50476090, AKOS030530370, Melilotoside, >=95% (LC/MS-ELSD), DA-75403, CS-0638865, NS00094515, C05158, BRD-K97478437-001-01-8, Q27102443, (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate, 2-PROPENOIC ACID, 3-(2-(BETA-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)-, (E)-3-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6/C=C/C=O)O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P06756 |
| Iupac Name | (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O8 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVRIYIMNJGULCZ-ZMKUSUEASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.932 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.47 |
| Synonyms | (2E)-3-[2-(beta-D-Glucopyranosyloxy)phenyl]acrylic acid, beta-D-Glucosyl-2-coumarate, trans-beta-D-Glucosyl-2-hydroxycinnamate, (2E)-3-[2-(b-D-Glucopyranosyloxy)phenyl]acrylate, (2E)-3-[2-(b-D-Glucopyranosyloxy)phenyl]acrylic acid, (2E)-3-[2-(beta-D-Glucopyranosyloxy)phenyl]acrylate, (2E)-3-[2-(Β-D-glucopyranosyloxy)phenyl]acrylate, (2E)-3-[2-(Β-D-glucopyranosyloxy)phenyl]acrylic acid, b-D-Glucosyl-2-coumarate, b-D-Glucosyl-2-coumaric acid, beta-D-Glucosyl-2-coumaric acid, Β-D-glucosyl-2-coumarate, Β-D-glucosyl-2-coumaric acid, trans-b-D-Glucosyl-2-hydroxycinnamate, trans-b-D-Glucosyl-2-hydroxycinnamic acid, trans-beta-D-Glucosyl-2-hydroxycinnamic acid, trans-Β-D-glucosyl-2-hydroxycinnamate, trans-Β-D-glucosyl-2-hydroxycinnamic acid, (2E)-3-[2-(beta-D-Glucopyranosyloxy)phenyl]-2-propenoic acid, (2E)-3-[2-(Β-D-glucopyranosyloxy)phenyl]-2-propenoic acid, 2'-(beta-D-Glucopyranosyloxy)cinnamic acid, 2'-(Β-D-glucopyranosyloxy)cinnamic acid, 2’-(β-D-glucopyranosyloxy)cinnamic acid, 3-[2-(beta-D-Glucopyranosyloxy)phenyl]-2-propenoic acid, 3-[2-(Β-D-glucopyranosyloxy)phenyl]-2-propenoic acid, Coumarin glucoside, O-(Glucosyloxy)cinnamic acid, O-Coumaroyl beta-D-glucopyranoside, O-Coumaroyl β-D-glucopyranoside, trans-Melilotoside, trans-O-Coumarate 2-glucoside, trans-O-Coumaric acid 2-glucoside, trans-O-Hydroxycinnamic acid glucoside, Coumarinate glucoside, Coumarinic acid glucoside, trans-Coumarinic acid-beta-D-glucoside, trans-Coumarinic acid-β-D-glucoside, Melilotoside, melilotoside |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C(=O)O, cO[C@@H](C)OC |
| Compound Name | Melilotoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 326.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3670096782608694 |
| Inchi | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aster Oharai (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ochotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Holboellia Fargesi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Iberis Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Periploca Calophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Prumnopitys Ferruginoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Prunus Cornuta (Plant) Rel Props:Reference:ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Sophora Tometosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all